(4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid

C23H32N4O6S2 — CID 59963554

IUPAC(4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid
SMILESCN1CC[C@H](c2ccc(O)cc2)[C@H]1C(=O)NC1CSSC[C@@H](C(=O)O)NC(=O)C(C)(C)CNC1=O
InChIInChI=1S/C23H32N4O6S2/c1-23(2)12-24-19(29)16(10-34-35-11-17(21(31)32)26-22(23)33)25-20(30)18-15(8-9-27(18)3)13-4-6-14(28)7-5-13/h4-7,15-18,28H,8-12H2,1-3H3,(H,24,29)(H,25,30)(H,26,33)(H,31,32)/t15-,16?,17+,18+/m1/s1
InChIKeyJMOAZOJFFPUPQY-VGKGQJMESA-N
MW524.67 g/mol
LogP0.77
Rot. Bonds4

About (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid

(4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid (PubChem CID 59963554) has the molecular formula C23H32N4O6S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid
PubChem CID59963554
Molecular FormulaC23H32N4O6S2
Molecular Weight524.67 g/mol
Exact Mass524.18
IUPAC Name(4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid
SMILESCN1CC[C@H](c2ccc(O)cc2)[C@H]1C(=O)NC1CSSC[C@@H](C(=O)O)NC(=O)C(C)(C)CNC1=O
InChIInChI=1S/C23H32N4O6S2/c1-23(2)12-24-19(29)16(10-34-35-11-17(21(31)32)26-22(23)33)25-20(30)18-15(8-9-27(18)3)13-4-6-14(28)7-5-13/h4-7,15-18,28H,8-12H2,1-3H3,(H,24,29)(H,25,30)(H,26,33)(H,31,32)/t15-,16?,17+,18+/m1/s1
InChIKeyJMOAZOJFFPUPQY-VGKGQJMESA-N
XLogP0.77
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid?
The IUPAC name of (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid (CID 59963554) is (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid.
What is the SMILES notation for (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid?
The canonical SMILES for (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid is CN1CC[C@H](c2ccc(O)cc2)[C@H]1C(=O)NC1CSSC[C@@H](C(=O)O)NC(=O)C(C)(C)CNC1=O.
What is the InChIKey of (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid?
The InChIKey is JMOAZOJFFPUPQY-VGKGQJMESA-N. The full InChI is InChI=1S/C23H32N4O6S2/c1-23(2)12-24-19(29)16(10-34-35-11-17(21(31)32)26-22(23)33)25-20(30)18-15(8-9-27(18)3)13-4-6-14(28)7-5-13/h4-7,15-18,28H,8-12H2,1-3H3,(H,24,29)(H,25,30)(H,26,33)(H,31,32)/t15-,16?,17+,18+/m1/s1.
What are the key properties of (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid?
(4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid has a molecular weight of 524.67 g/mol, XLogP of 0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-11-[[(2S,3R)-3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid is sourced from PubChem (CID 59963554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).